1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]azepane

C13H18F9NO — CID 130418354

IUPAC1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]azepane
SMILESFC(N1CCCCCC1)C(F)(F)COCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C13H18F9NO/c14-9(13(20,21)22)11(16,17)7-24-8-12(18,19)10(15)23-5-3-1-2-4-6-23/h9-10H,1-8H2
InChIKeySCWMUYXQSTUMOY-UHFFFAOYSA-N
MW375.28 g/mol
LogP4.35
Rot. Bonds7

About 1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]azepane

1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]azepane (PubChem CID 130418354) has the molecular formula C13H18F9NO and a molecular weight of 375.28 g/mol. Its IUPAC name is 1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]azepane.

Molecular Properties

Compound Name1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]azepane
PubChem CID130418354
Molecular FormulaC13H18F9NO
Molecular Weight375.28 g/mol
Exact Mass375.12
IUPAC Name1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]azepane
SMILESFC(N1CCCCCC1)C(F)(F)COCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C13H18F9NO/c14-9(13(20,21)22)11(16,17)7-24-8-12(18,19)10(15)23-5-3-1-2-4-6-23/h9-10H,1-8H2
InChIKeySCWMUYXQSTUMOY-UHFFFAOYSA-N
XLogP4.35
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-[1,2,3,3,3-Pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]azepane
CID 130418341
(2R)-4-[2-[azepan-1-yl(fluoro)methyl]-2,3,3,3-tetrafluoropropoxy]-1,1,1,2,3,3-hexafluorobutan-2-amine
CID 130418348
1-[1,1,1,3,3-Pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane
CID 130418368
1-[1,2,2-Trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]azepane
CID 130418396
1-[1,2-Difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane
CID 130418404
1-[1,1,1,3,3-pentafluoro-4-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]azepane
CID 130418409
1-[1,1,1,3,3-Pentafluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]azepane
CID 130418412
1-[1,2-Difluoro-3-(3,3,4,5-tetrafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane
CID 130418421
1-[(1S)-1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]azepane
CID 130418450
1-(Azepan-1-yl)-1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propan-1-amine
CID 130418452
[4-[3-(Azepan-1-yl)-2,2,4,4,4-pentafluorobutoxy]-1,1,1,3,3-pentafluorobutan-2-yl]phosphane
CID 145366145
[3-(Azepan-1-yl)-2,4,4,4-tetrafluoro-1-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]phosphane
CID 145366164

Frequently Asked Questions

What is the IUPAC name of 1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]azepane?
The IUPAC name of 1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]azepane (CID 130418354) is 1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]azepane.
What is the SMILES notation for 1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]azepane?
The canonical SMILES for 1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]azepane is FC(N1CCCCCC1)C(F)(F)COCC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]azepane?
The InChIKey is SCWMUYXQSTUMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F9NO/c14-9(13(20,21)22)11(16,17)7-24-8-12(18,19)10(15)23-5-3-1-2-4-6-23/h9-10H,1-8H2.
What are the key properties of 1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]azepane?
1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]azepane has a molecular weight of 375.28 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]azepane is sourced from PubChem (CID 130418354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).